N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide

C25H25ClFN5O2 — CID 159165259

IUPACN-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)Nc1cccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)c2)c1
InChIInChI=1S/C25H25ClFN5O2/c1-17(16-32-9-11-34-12-10-32)25(33)31-19-4-2-3-18(13-19)29-21-7-8-28-24(15-21)30-20-5-6-23(27)22(26)14-20/h2-8,13-15H,1,9-12,16H2,(H,31,33)(H2,28,29,30)
InChIKeyKKZHCXJVOANLQM-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.19
Rot. Bonds8

About N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide

N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 159165259) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID159165259
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC NameN-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)Nc1cccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)c2)c1
InChIInChI=1S/C25H25ClFN5O2/c1-17(16-32-9-11-34-12-10-32)25(33)31-19-4-2-3-18(13-19)29-21-7-8-28-24(15-21)30-20-5-6-23(27)22(26)14-20/h2-8,13-15H,1,9-12,16H2,(H,31,33)(H2,28,29,30)
InChIKeyKKZHCXJVOANLQM-UHFFFAOYSA-N
XLogP5.19
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 159165259) is N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)Nc1cccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)c2)c1.
What is the InChIKey of N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is KKZHCXJVOANLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-17(16-32-9-11-34-12-10-32)25(33)31-19-4-2-3-18(13-19)29-21-7-8-28-24(15-21)30-20-5-6-23(27)22(26)14-20/h2-8,13-15H,1,9-12,16H2,(H,31,33)(H2,28,29,30).
What are the key properties of N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 481.96 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 159165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).